Density Functional Study of Molecular Hydrogen Adsorption on Small Gold-Copper Binary Clusters

作者：Zhao, Shuang; Tian, XinZhe; Liu, JunNa; Ren, YunLai; Ren, YunLi; Wang, JianJi^*

来源：Journal of Cluster Science, 2015, 26(2): 491-503.

DOI：10.1007/s10876-015-0848-z

• Bimetallic clusters
• Hydrogen adsorption
• Density functional theory
• Gold-copper

Density functional theory calculations were performed to investigate the molecular adsorption behaviors of hydrogen on small bimetallic Au (n) Cu (m) clusters with n + m a parts per thousand currency sign 5. H-2 prefers to bind to a copper atom in Au (n) Cu (m) H-2 complexes when both Au and Cu sites co-exist. The adsorption energies of Au (n) H-2 are larger than Cu (n) H-2 clusters with the same n and the adsorption energies of bimetallic cluster hydrides are between those of mono Au (n) H-2 and Cu (n) H-2. The adsorption of H-2 on Au (n) Cu (m) can enhance the stability of the whole cluster. The vertical ionization potentials of the cluster hydrides generally decrease as the Cu content increases for the given cluster size. The H-H and M-H stretching frequencies (M = Au or Cu) are highly correlated to the atoms to which the adsorbate is attached. The reaction paths for H-2 dissociation on AuCu, Au2Cu and AuCu2 clusters were also investigated and discussed.

• 出版日期2015-3
• 单位河南大学